Citation: GUO Cai-Hong, LI Hai-Yu, LI Jun, JIA Jian-Feng, WU Hai-Shun. Theoretical Study on Structure and Property of Iron Carbonyl Derivatives Fe (CO)_5-x(PR₃)_x[J]. Chinese Journal of Inorganic Chemistry, ;2017, 33(7): 1187-1195. doi: 10.11862/CJIC.2017.143 shu

Theoretical Study on Structure and Property of Iron Carbonyl Derivatives Fe (CO)_5-x(PR₃)_x

School of Chemical and Material Science, Shanxi Normal University, Key Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education, Linfen, Shanxi 041004, China

Corresponding author: GUO Cai-Hong, sxgch2006@163.com
Received Date: 31 December 2016
Revised Date: 9 May 2017

Figures(4)

The geometric structures, electronic configurations, bonding characteristic, and thermodynamic properties of low valence iron complexes Fe (CO)_5-x(PR₃)_x(x=1~3, R=H, F, Me) were studied using the density functional theory (DFT) method.The results show that the geometric framework of Fe (CO)_5-x(PR₃)_x is not aberrant but maintain the distorted trigonal bipyramidal structure after the introduction of phosphorus ligand.Natural bond orbital (NBO) analysis show that there is charge transfer between the phosphorus ligand to the carbonyl iron fragment.Moreover, the covalent interaction between Fe and CO is enhanced.The phosphorus ligand dissociation energy is lower than the first carbonyl dissociation energy from the most stable structure Fe (CO)_5-x(PR₃)_x.This indicates that the reactivity of Fe (CO)_5-x(PR₃)_x is largely greater than Fe (CO)₅.
- density functional theory,
- iron carbonyl derivatives,
- phosphorus ligand,
- dissociation energy,
- natural bond orbital (NBO) analysis
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Theoretical Study on Structure and Property of Iron Carbonyl Derivatives Fe (CO)5-x(PR3)x

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Theoretical Study on Structure and Property of Iron Carbonyl Derivatives Fe (CO)_5-x(PR₃)_x